MMsINC Database Search


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MMsINC code: MMs01401891

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C16H13Cl2NO3/c1-10(15(20)19-11-6-3-2-4-7-11)22-16(21)14-12(17)8-5-9-13(14)18/h2-10H,1H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1747 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.55883	SlogP: 4.1774	Reactive groups: 0

Topological Properties
Globularity: 0.0404382	Sterimol/B1: 2.0793	Sterimol/B2: 3.1426	Sterimol/B3: 4.10872
Sterimol/B4: 7.14317	Sterimol/L: 16.6328

Surface and Volume Properties
Accessible surface: 561.426	Positive charged surface: 247.923	Negative charged surface: 313.503	Volume: 293.25
Hydrophobic surface: 481.456	Hydrophilic surface: 79.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.